Information card for entry 2244100

Structure parameters

• Common name: Hypoxanthinium bromide monohydrate
• Chemical name: 6-Oxo-6,9-dihydro-1<i>H</i>-purin-7-ium bromide monohydrate
• Formula: C5 H7 Br N4 O2
• Calculated formula: C5 H7 Br N4 O2
• SMILES: [Br-].O=c1[nH]cnc2[nH]c[nH+]c12.O
• Title of publication: A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
• Authors of publication: Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 4.8487 ± 0.0004 Å
• b: 18.4455 ± 0.0015 Å
• c: 9.0782 ± 0.0007 Å
• α: 90°
• β: 94.808 ± 0.001°
• γ: 90°
• Cell volume: 809.07 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes